5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile

C32H16N4O — CID 140769149

About 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile

5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile (PubChem CID 140769149) has the molecular formula C32H16N4O and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile
• PubChem CID: 140769149
• Molecular Formula: C32H16N4O
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.13
• IUPAC Name: 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2c3ccccc3c(-c3cncc(C#N)c3)c3cc4oc5ccccc5c4cc23)c1
• InChI: InChI=1S/C32H16N4O/c1-34-22-11-21(17-36-18-22)32-25-8-3-2-7-24(25)31(20-10-19(14-33)15-35-16-20)28-13-30-26(12-27(28)32)23-6-4-5-9-29(23)37-30/h2-13,15-18H
• InChIKey: GIZAHPACJLOQAU-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 67.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile (CID 140769149) is 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2c3ccccc3c(-c3cncc(C#N)c3)c3cc4oc5ccccc5c4cc23)c1.

What is the InChIKey of 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile?

The InChIKey is GIZAHPACJLOQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4O/c1-34-22-11-21(17-36-18-22)32-25-8-3-2-7-24(25)31(20-10-19(14-33)15-35-16-20)28-13-30-26(12-27(28)32)23-6-4-5-9-29(23)37-30/h2-13,15-18H.

What are the key properties of 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile?

5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile has a molecular weight of 472.51 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).